Molecule

ID:59934

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₄O₂
Molecular Mass
224.6039
Exact Mass
224.0101031
Charge
0
InChI
InChI=1S/C8H5ClN4O2/c9-5-1-2-6(8(14)15)7(3-5)13-4-10-11-12-13/h1-4H,(H,14,15)
InChIKey
WXHKEJFZXGUNJY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)n1cnnn1)C(=O)O
Isomeric Smiles
n1(c2c(C(=O)O)ccc(c2)Cl)nnnc1
Calculated Properties
JChem
Acid pKa
3.2881799
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.9217793
LogD (pH = 7.4)
-2.156282
Log P
1.2722977
Molar Refractivity
55.0539
Polarizability
20.003923
Polar Surface Area
80.9
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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